2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

C11H16ClN5O3 — CID 755340

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H16ClN5O3/c1-8-10(12)11(17(19)20)13-16(8)7-9(18)15-5-3-14(2)4-6-15/h3-7H2,1-2H3
InChIKeyDWNQEAXSLZMILH-UHFFFAOYSA-N
MW301.73 g/mol
LogP0.53
Rot. Bonds3

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 755340) has the molecular formula C11H16ClN5O3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID755340
Molecular FormulaC11H16ClN5O3
Molecular Weight301.73 g/mol
Exact Mass301.09
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H16ClN5O3/c1-8-10(12)11(17(19)20)13-16(8)7-9(18)15-5-3-14(2)4-6-15/h3-7H2,1-2H3
InChIKeyDWNQEAXSLZMILH-UHFFFAOYSA-N
XLogP0.53
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 755340) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is DWNQEAXSLZMILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O3/c1-8-10(12)11(17(19)20)13-16(8)7-9(18)15-5-3-14(2)4-6-15/h3-7H2,1-2H3.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 301.73 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 755340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).